1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide

C10H8N6S — CID 114654480

IUPAC1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1-c1nccn2cnnc12
InChIInChI=1S/C10H8N6S/c11-8(17)7-2-1-4-16(7)9-10-14-13-6-15(10)5-3-12-9/h1-6H,(H2,11,17)
InChIKeyXCBUJLVHHVLGFV-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.55
Rot. Bonds2

About 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide

1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide (PubChem CID 114654480) has the molecular formula C10H8N6S and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide
PubChem CID114654480
Molecular FormulaC10H8N6S
Molecular Weight244.28 g/mol
Exact Mass244.05
IUPAC Name1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1-c1nccn2cnnc12
InChIInChI=1S/C10H8N6S/c11-8(17)7-2-1-4-16(7)9-10-14-13-6-15(10)5-3-12-9/h1-6H,(H2,11,17)
InChIKeyXCBUJLVHHVLGFV-UHFFFAOYSA-N
XLogP0.55
TPSA74.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide?
The IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide (CID 114654480) is 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide.
What is the SMILES notation for 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide?
The canonical SMILES for 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide is NC(=S)c1cccn1-c1nccn2cnnc12.
What is the InChIKey of 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide?
The InChIKey is XCBUJLVHHVLGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6S/c11-8(17)7-2-1-4-16(7)9-10-14-13-6-15(10)5-3-12-9/h1-6H,(H2,11,17).
What are the key properties of 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide?
1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide has a molecular weight of 244.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide is sourced from PubChem (CID 114654480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).